(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone

C12H12N2O2S — CID 12026170

IUPAC(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone
SMILESCOc1cc(SC)n(C(=O)c2ccccc2)n1
InChIInChI=1S/C12H12N2O2S/c1-16-10-8-11(17-2)14(13-10)12(15)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyYQQQKTPMYOYRTO-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.30
Rot. Bonds3

About (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone

(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone (PubChem CID 12026170) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone
PubChem CID12026170
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone
SMILESCOc1cc(SC)n(C(=O)c2ccccc2)n1
InChIInChI=1S/C12H12N2O2S/c1-16-10-8-11(17-2)14(13-10)12(15)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyYQQQKTPMYOYRTO-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)-[5-methylsulfanyl-3-(4-phenoxyphenyl)pyrazol-1-yl]methanone;5-methylsulfanyl-3-(4-phenoxyphenyl)-N-phenylpyrazole-1-carboxamide
CID 68687423
methyl 1-benzoyl-5-bromoindazole-3-carboxylate
CID 71819101
[3,5-bis(4-methoxyanilino)pyrazol-1-yl]-phenylmethanone
CID 121238403
methyl 5-amino-1-benzoyl-1,2,4-triazole-3-carboxylate
CID 14316986
(5-amino-3-tert-butylpyrazol-1-yl)-phenylmethanone
CID 110471175
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
dimethyl 1-benzoyl-3,3-dimethylaziridine-2,2-dicarboxylate
CID 166446380
1-benzoyl-3-methylsulfanyl-5-pyrrol-1-ylpyrazole-4-carbonitrile
CID 102591056
(6-methoxypyrido[3,4-b]indol-9-yl)-phenylmethanone
CID 134495390
[5-(2-fluorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 770874
[5-[(4-methoxyphenyl)methylamino]-3-phenylpyrazol-1-yl]-phenylmethanone
CID 67450721
[5-(2-amino-5-methoxyphenyl)-2,2-dimethyl-1,3,4-thiadiazol-3-yl]-phenylmethanone
CID 57395282

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone?
The IUPAC name of (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone (CID 12026170) is (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone.
What is the SMILES notation for (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone?
The canonical SMILES for (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone is COc1cc(SC)n(C(=O)c2ccccc2)n1.
What is the InChIKey of (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone?
The InChIKey is YQQQKTPMYOYRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-16-10-8-11(17-2)14(13-10)12(15)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone?
(3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone has a molecular weight of 248.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5-methylsulfanylpyrazol-1-yl)-phenylmethanone is sourced from PubChem (CID 12026170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).